S835-1380 Screening compound: 3-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile

S835-1380 Screening compound: 3-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile
S835-1380 Screening compound: 3-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S835-1380
3-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S835-1380

Molecular Formula

C18H22N2O3 (C18 H22 N2 O3)

Compound Name

3-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile

IUPAC name

3-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile

SMILES

CC1(CC(CC2)(CCN2C(c2cc(C#N)ccc2)=O)OCC1)O

InChI

InChI=1S/C18H22N2O3/c1-17(22)7-10-23-18(13-17)5-8-20(9-6-18)16(21)15-4-2-3-14(11-15)12-19/h2-4,11,22H,5-10,13H2,1H3/t17-/m0/s1

InChI Key

LJTWWNSDJNJJGO-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD30468398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.187

Distribution Coefficient, logD

1.187

Water Solubility, LogSw

-1.71

Polar Surface Area

55.976

Acid Dissociation Constant (pKa)

14.75

Base Dissociation Constant (pKb)

-3.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S835-1380 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S835-1380 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S835-1380?
Check Price and Availability of S835-1380, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S835-1380 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S835-1380
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S835-1380
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S835-1380 available by request